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Design, Synthesis, Crystal Structure, Fluorescence, Molecular Docking and DFT Studies of 3,6-Dinitro-N-octylcarbazole

[ Vol. 23 , Issue. 15 ]

Author(s):

Hummera Rafique*, Aamer Saeed, Fouzia Perveen, Naghmana Kausar, Zaman Ashraf, Sadia Akram, Muhammad Naveed Zafar, Muhammad Tayyab and Ulrich Flörke   Pages 1681 - 1687 ( 7 )

Abstract:


Carbazole derivatives have extensive π–conjugation due to which they are excellent organic electronics and show semiconducting properties. Carbazole-based various materials are important candidates due to their excellent redox and luminescent properties and good thermal and environmental stability, therefore, carbzole nucleus was chosen for exploring these properties. The title compound was recrystallized from a methanol solution in orthorhombic space group P 212121 with unit cell dimensions a = 9.663(2), b = 10.764(3), c =18.139(4), V= 1886.7(7) Å3, Z=4. Density functional theory (DFT) calculations have been carried out for the title compound using the 6-31G(d) basis set. The calculated results showed that the theoretically predicted geometry can well reproduce the experimentally calculated structural parameters.

Keywords:

Carbazole alkylation, nitration, crystal structure, fluorescence properties, molecular docking, DFT calculations.

Affiliation:

Department of Chemistry, University of Gujrat, Gujrat-50700, Department of Chemistry, Quaid-i-Azam University, Islamabad 45320, Research Centre for Modelling and Simulations (RCMS), NUST, H-12 Campus, Islamabad, Department of Chemistry, University of Gujrat, Gujrat-50700, Department of Chemistry, Allama Iqbal Open University, Islamabad, Department of Chemistry, University of Gujrat, Gujrat-50700, Department of Chemistry, Quaid-i-Azam University, Islamabad 45320, Department of Chemistry, University of Gujrat, Gujrat-50700, Anorganische und Analytische Chemie, Universitat Paderborn, Warburgerstr. 100, D-33098, Paderborn

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